Comment on "Evaluation of two-center overlap and nuclear-attraction integrals over Slater-type orbitals with integer and noninteger principal quantum numbers''

被引：12

作者：

Guseinov, II ^{[1
]}

机构：

[1] Onsekiz Mart Univ, Fac Arts & Sci, Dept Phys, Canakkale, Turkey

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2003年 / 91卷 / 01期

关键词：

Slater-type orbitals; two-center overlap and nuclear-attraction integrals; Legendre functions;

D O I：

10.1002/qua.10336

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Recently published formulas for the evaluation of two-center overlap and nuclear-attraction integrals (Ozdogan, T.; Orbay, M. Int J Quantum Chem 2002, 87, 15) are critically analyzed. It is proved that the general formula presented in this work for the expansion of the product of two normalized associated Legendre functions in ellipsoidal coordinates is obtained from the expansion relationships contained in our articles (Guseinov, I. I. J Phys B 1970, 3, 1399; Phys Rev A 1985, 32, 1864; J Mol Struct THEOCHEM 1995, 336, 17) by changing the summation indices. It is demonstrated that the formulas published by these authors results in two-center overlap and nuclear-attraction integrals that are also derived from our formulas. (C) 2002 Wiley Periodicals, Inc.

引用

页码：62 / 64

页数：3

共 7 条

[1] EVALUATION OF 2-CENTER OVERLAP AND NUCLEAR-ATTRACTION INTEGRALS FOR SLATER-TYPE ORBITALS [J].

GUSEINOV, II .

PHYSICAL REVIEW A, 1985, 32 (03) :1864-1866

[2] On the calculation of arbitrary multielectron molecular integrals over Slater-type orbitals using recurrence relations for overlap integrals. IV. Use of recurrence relations for basic two-center overlap and hybrid integrals [J].

Guseinov, II ;

Mamedov, BA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 86 (05) :450-455

[3] On the calculation of arbitrary multielectron molecular integrals over slater-type orbitals using recurrence relations for overlap integrals.: III.: Auxiliary functions Qqnn′ and Gq-nn′ [J].

Guseinov, II ;

Mamedov, BA .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 86 (05) :440-449

[4] ANALYTICAL EVALUATION OF 2-CENTRE COULOMB, HYBRID AND ONE-ELECTRON INTEGRALS FOR SLATER-TYPE ORBITALS [J].

GUSEINOV, II .

JOURNAL OF PHYSICS PART B ATOMIC AND MOLECULAR PHYSICS, 1970, 3 (11) :1399-&

[5]

GUSEINOV II, 1995, THEOCHEM-J MOL STRUC, V336, P17

[6] Evaluation of two-center overlap and nuclear attraction integrals over Slater-type orbitals with integer and noninteger principal quantum numbers [J].

Özdogan, T ;

Orbay, M .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 2002, 87 (01) :15-22

[7]

Varshalovich D.A., 1975, Quantum Theory of Angular Momentum

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